Wu, Zhenghao ; Kalogirou, Andreas ; Nicola, Antonio de ; Milano, Giuseppe ; Müller‐Plathe, Florian (2020)
Atomistic hybrid particle‐field molecular dynamics combined with slip‐springs: Restoring entangled dynamics to simulations of polymer melts.
In: Journal of Computational Chemistry, 42 (1)
doi: 10.1002/jcc.26428
Artikel, Bibliographie
Dies ist die neueste Version dieses Eintrags.
Kurzbeschreibung (Abstract)
In hybrid particle‐field (hPF) simulations (J. Chem. Phys., 2009 130, 214106), the entangled dynamics of polymer melts is lost due to chain crossability. Chains cross, because the field‐treatment of the nonbonded interactions makes them effectively soft‐core. We introduce a multi‐chain slip‐spring model (J. Chem. Phys., 2013 138, 104907) into the hPF scheme to mimic the topological constraints of entanglements. The structure of the polymer chains is consistent with that of regular molecular dynamics simulations and is not affected by the introduction of slip‐springs. Although slight deviations are seen at short times, dynamical properties such as mean‐square displacements and reorientational relaxation times are in good agreement with traditional molecular dynamics simulations and theoretical predictions at long times.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2020 |
| Autor(en): | Wu, Zhenghao ; Kalogirou, Andreas ; Nicola, Antonio de ; Milano, Giuseppe ; Müller‐Plathe, Florian |
| Art des Eintrags: | Bibliographie |
| Titel: | Atomistic hybrid particle‐field molecular dynamics combined with slip‐springs: Restoring entangled dynamics to simulations of polymer melts |
| Sprache: | Englisch |
| Publikationsjahr: | 2020 |
| Ort: | New York |
| Verlag: | Wiley |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Journal of Computational Chemistry |
| Jahrgang/Volume einer Zeitschrift: | 42 |
| (Heft-)Nummer: | 1 |
| DOI: | 10.1002/jcc.26428 |
| Zugehörige Links: | |
| Kurzbeschreibung (Abstract): | In hybrid particle‐field (hPF) simulations (J. Chem. Phys., 2009 130, 214106), the entangled dynamics of polymer melts is lost due to chain crossability. Chains cross, because the field‐treatment of the nonbonded interactions makes them effectively soft‐core. We introduce a multi‐chain slip‐spring model (J. Chem. Phys., 2013 138, 104907) into the hPF scheme to mimic the topological constraints of entanglements. The structure of the polymer chains is consistent with that of regular molecular dynamics simulations and is not affected by the introduction of slip‐springs. Although slight deviations are seen at short times, dynamical properties such as mean‐square displacements and reorientational relaxation times are in good agreement with traditional molecular dynamics simulations and theoretical predictions at long times. |
| Freie Schlagworte: | atomistic, dynamics, entangled polymer, hybrid particle‐field simulation, slip‐spring |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 500 Naturwissenschaften und Mathematik > 540 Chemie |
| Fachbereich(e)/-gebiet(e): | 07 Fachbereich Chemie 07 Fachbereich Chemie > Eduard Zintl-Institut > Fachgebiet Physikalische Chemie |
| Hinterlegungsdatum: | 05 Dez 2023 09:19 |
| Letzte Änderung: | 05 Dez 2023 09:20 |
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Atomistic hybrid particle‐field molecular dynamics combined with slip‐springs: Restoring entangled dynamics to simulations of polymer melts. (deposited 04 Dez 2023 13:45)
- Atomistic hybrid particle‐field molecular dynamics combined with slip‐springs: Restoring entangled dynamics to simulations of polymer melts. (deposited 05 Dez 2023 09:19) [Gegenwärtig angezeigt]
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